Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu

Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis

(2017) C. Franklin Goldsmith et al.   Journal of Physical Chemistry C

Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling

(2017) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search

(2016) Guang-Feng Wei et al.   Journal of Chemical Theory and Computation

Revisiting the Passerini Reaction Mechanism: Existence of the Nitrilium, Organocatalysis of Its Formation, and Solvent Effect

(2015) Romain Ramozzi et al.   JOURNAL OF ORGANIC CHEMISTRY

Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition

(2015) Sheng-Cai Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energy Landscape of Zirconia Phase Transitions

(2015) Shu-Hui Guan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Microscopic View of the Active Sites for Selective Dehydrogenation of Formic Acid on Cu(111)

(2015) Matthew D. Marcinkowski et al.   ACS Catalysis

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways

(2014) Bastian Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Observation of an all-boron fullerene

(2014) Hua-Jin Zhai et al.   Nature Chemistry

Quasi-planar aromatic B36and B36−clusters: all-boron analogues of coronene

(2014) Qiang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang et al.   Journal of Chemical Theory and Computation

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assisted deprotonation of formic acid on Cu(111) and self-assembly of 1D chains

(2013) Ashleigh E. Baber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Language-oriented rule-based reaction network generation and analysis: Description of RING

(2012) Srinivas Rangarajan et al.   COMPUTERS & CHEMICAL ENGINEERING

Density functional study of water-gas shift reaction on M3O3x/Cu(111)

(2012) Alba B. Vidal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction is a Four-Component Reaction

(2010) Satoshi Maeda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water-gas shift reaction on oxide/Cu(111): Rational catalyst screening from density functional theory

(2010) Ping Liu   JOURNAL OF CHEMICAL PHYSICS

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

(2010) Cheng Shang et al.   Journal of Chemical Theory and Computation

Identification of the Active Cu Phase in the Water−Gas Shift Reaction over Cu/ZrO2 from First Principles

(2010) Qian-Lin Tang et al.   Journal of Physical Chemistry C

Mechanism of CO2 hydrogenation over Cu/ZrO2(2̅12) interface from first-principles kinetics Monte Carlo simulations

(2010) Qi-Jun Hong et al.   SURFACE SCIENCE

Water-Gas Shift Reaction on a Highly Active Inverse CeOx/Cu(111) Catalyst: Unique Role of Ceria Nanoparticles

(2009) José A. Rodriguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

(2009) Qian-Lin Tang et al.   JOURNAL OF CATALYSIS

Calculating rate constants and committor probabilities for transition networks by graph transformation

(2009) David J. Wales   JOURNAL OF CHEMICAL PHYSICS

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

(2008) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Origin of Selectivity Switch in Fischer−Tropsch Synthesis over Ru and Rh from First-Principles Statistical Mechanics Studies

(2008) Jia Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY